CID 3042130

59117-27-0

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCC(=CC(=O)O)CCC
InChI
InChI=1S/C9H16O2/c1-3-5-8(6-4-2)7-9(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKey
LMCKTTNJLDJGTQ-UHFFFAOYSA-N
Compound name
3-propylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

156.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 137.2
[M+Na]+ 179.10426 143.0
[M-H]- 155.10776 135.8
[M+NH4]+ 174.14886 157.6
[M+K]+ 195.07820 141.8
[M+H-H2O]+ 139.11230 132.7
[M+HCOO]- 201.11324 157.5
[M+CH3COO]- 215.12889 176.7
[M+Na-2H]- 177.08971 139.7
[M]+ 156.11449 137.9
[M]- 156.11559 137.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe